methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate

C15H16O5 — CID 2945654

IUPACmethyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
SMILESCOC(=O)C(C)Oc1cc(C)cc2oc(=O)cc(C)c12
InChIInChI=1S/C15H16O5/c1-8-5-11(19-10(3)15(17)18-4)14-9(2)7-13(16)20-12(14)6-8/h5-7,10H,1-4H3
InChIKeyZFSPWDOWSHDSPZ-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.35
Rot. Bonds3

About methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate

methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate (PubChem CID 2945654) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate.

Molecular Properties

Compound Namemethyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
PubChem CID2945654
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Namemethyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
SMILESCOC(=O)C(C)Oc1cc(C)cc2oc(=O)cc(C)c12
InChIInChI=1S/C15H16O5/c1-8-5-11(19-10(3)15(17)18-4)14-9(2)7-13(16)20-12(14)6-8/h5-7,10H,1-4H3
InChIKeyZFSPWDOWSHDSPZ-UHFFFAOYSA-N
XLogP2.35
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate?
The IUPAC name of methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate (CID 2945654) is methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate.
What is the SMILES notation for methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate?
The canonical SMILES for methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate is COC(=O)C(C)Oc1cc(C)cc2oc(=O)cc(C)c12.
What is the InChIKey of methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate?
The InChIKey is ZFSPWDOWSHDSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-8-5-11(19-10(3)15(17)18-4)14-9(2)7-13(16)20-12(14)6-8/h5-7,10H,1-4H3.
What are the key properties of methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate?
methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate has a molecular weight of 276.29 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate is sourced from PubChem (CID 2945654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).